ID: ALA1681928

Max Phase: Preclinical

Molecular Formula: C18H20N2O5S2

Molecular Weight: 408.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)SC(C(=O)O)C(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)S1

Standard InChI:  InChI=1S/C18H20N2O5S2/c1-18(2)26-13(14(27-18)17(24)25)15(21)20-12(16(22)23)7-9-8-19-11-6-4-3-5-10(9)11/h3-6,8,12-14,19H,7H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t12-,13?,14?/m0/s1

Standard InChI Key:  XGKCODOSAXHQIK-HSBZDZAISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 408.50

Molecular Weight (Monoisotopic): 408.0814

AlogP: 2.32

#Rotatable Bonds: 6

Polar Surface Area: 119.49

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.56

CX Basic pKa:

CX LogP: 2.04

CX LogD: -4.36

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: 0.00

References

1. Xu Y, Wang Y, Zhao M, Hou B, Peng L, Zheng M, Wu J, Peng S..  (2011)  Lead detoxification activities and ADMET hepatotoxicities of a class of novel 5-(1-carbonyl-L-amino-acid)-2,2-dimethyl-[1,3]dithiolane-4-carboxylic acids.,  21  (6): [PMID:21316230] [10.1016/j.bmcl.2011.01.070]

Source

Source(1):

• Scientific Literature